Spiroleptosphol W

Details

• Internal ID: e66bff6c-010c-4544-9b20-a7375639d1a3
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one
• SMILES (Canonical): CC=CC=CC1C=CC2C3C1(C(C(O3)(C)OC)O)C(=O)O2
• SMILES (Isomeric): C/C=C/C=C/[C@@H]1C=C[C@H]2[C@H]3[C@]1([C@H]([C@@](O3)(C)OC)O)C(=O)O2
• InChI: InChI=1S/C16H20O5/c1-4-5-6-7-10-8-9-11-12-16(10,14(18)20-11)13(17)15(2,19-3)21-12/h4-13,17H,1-3H3/b5-4+,7-6+/t10-,11+,12+,13+,15+,16-/m1/s1
• InChI Key: MJAFWIRCTYVRRH-CCODMLIUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	97.78%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.64%	94.73%
CHEMBL1871	P10275	Androgen Receptor	81.71%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.04%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.31%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682650
• LOTUS: LTS0212788
• wikiData: Q105165313